3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

C7H6F2O2 — CID 163914576

IUPAC3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=C(F)C=C(F)C1O
InChIInChI=1S/C7H6F2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-4,7,11H
InChIKeyQVCLTKDHKUFGPQ-UHFFFAOYSA-N
MW160.12 g/mol
LogP0.88
Rot. Bonds1

About 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde

3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 163914576) has the molecular formula C7H6F2O2 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID163914576
Molecular FormulaC7H6F2O2
Molecular Weight160.12 g/mol
Exact Mass160.03
IUPAC Name3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1C=C(F)C=C(F)C1O
InChIInChI=1S/C7H6F2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-4,7,11H
InChIKeyQVCLTKDHKUFGPQ-UHFFFAOYSA-N
XLogP0.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde (CID 163914576) is 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is O=CC1C=C(F)C=C(F)C1O.
What is the InChIKey of 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is QVCLTKDHKUFGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-4,7,11H.
What are the key properties of 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde?
3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 160.12 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-6-hydroxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 163914576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).